1-(1-adamantyl)-3-[(Z)-(5-nitrothiophen-3-yl)methylideneamino]urea
Formula:C16H20N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(1-adamantyl)-3-[(Z)-(5-nitrothiophen-3-yl)methylideneamino]urea is a drug-like molecule.
| MolName | 1-(1-adamantyl)-3-[(Z)-(5-nitrothiophen-3-yl)methylideneamino]urea |
| MolecularFormula | C16H20N4O3S |
| Smiles | [O-][N+](c1cc(/C=N\NC(NC2(CC(C3)C4)CC4CC3C2)=O)cs1)=O |
| InChI | InChI=1S/C16H20N4O3S/c21-15(19-17-8-13-4-14(20(22)23)24-9-13)18-16-5-10-1-11(6-16)3-12(2-10)7-16/h4,8-12H,1-3,5-7H2,(H2,18,19,21) |
| InChIK | GHPFKSQZMXZQSV-UHFFFAOYSA-N |
| TotalMolweight | 348.426 |
| Molweight | 348.426 |
| MonoisotopicMass | 348.125611 |
| CLogP | 2.6144 |
| CLogS | -5.575 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 248.27 |
| Relative PSA | 0.39574 |
| PolarSurfaceArea | 127.55 |
| Druglikeness | -0.016347 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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